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<strong>Study of spectral and NLO properties of (2E)-1-(2, 4-dihydroxyphenyl)-3- (4-hydroxyphenyl) prop-2-en-1-one by DFT</strong>

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Title Statement <strong>Study of spectral and NLO properties of (2E)-1-(2, 4-dihydroxyphenyl)-3- (4-hydroxyphenyl) prop-2-en-1-one by DFT</strong>
 
Added Entry - Uncontrolled Name Gupta, Raksha ; Chaudhary Charan Singh University, Meerut
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Uncontrolled Index Term chemistry
DFT; TD-DFT; Mulliken atomic charge; FMO; ECD; ESP
 
Summary, etc. <p><span>Theoretical calculations of (2</span><em>E</em><span>)-1-(2, 4-dihydroxyphenyl)-3-(4-hydroxyphenyl) prop-2-en-1-one have been performed using Gaussian 09 software package. The geometry optimization and vibrational frequency determinations of the molecule have been developed using DFT/B3LYP/6-31G (d, p). Substituents at aliphatic double bond are Trans to each other. The standard thermodynamic functions: heat capacity (CV), entropy (S), and enthalpy (E) were obtained at B3LYP/6-31G (d, p) level. DFT has been used to calculate the total dipole moment (μ), the mean linear polarizability (α), the anisotropic polarizability (∆α), the first-order hyperpolarizability (β) and the second-order hyperpolarizability (
 
Publication, Distribution, Etc. Applied Innovative Research (AIR)
2020-10-19 12:55:21
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/AIR/article/view/26666
 
Data Source Entry Applied Innovative Research (AIR); ##issue.vol## 1, ##issue.no## 3-4 (2019): Applied Innovative Research
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/AIR/article/download/26666/465482574
http://op.niscair.res.in/index.php/AIR/article/download/26666/465482575
 
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